tert-butyl N-[(1S)-1-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethyl]carbamate

C20H33N3O2 — CID 129386231

IUPACtert-butyl N-[(1S)-1-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethyl]carbamate
SMILESC[C@@H]1CN(Cc2ccc([C@H](C)NC(=O)OC(C)(C)C)cc2)C[C@H](C)N1
InChIInChI=1S/C20H33N3O2/c1-14-11-23(12-15(2)21-14)13-17-7-9-18(10-8-17)16(3)22-19(24)25-20(4,5)6/h7-10,14-16,21H,11-13H2,1-6H3,(H,22,24)/t14-,15+,16-/m0/s1
InChIKeyKOLZOLQQTTUKQO-XHSDSOJGSA-N
MW347.50 g/mol
LogP3.45
Rot. Bonds4

About tert-butyl N-[(1S)-1-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethyl]carbamate

tert-butyl N-[(1S)-1-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethyl]carbamate (PubChem CID 129386231) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethyl]carbamate
PubChem CID129386231
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Nametert-butyl N-[(1S)-1-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethyl]carbamate
SMILESC[C@@H]1CN(Cc2ccc([C@H](C)NC(=O)OC(C)(C)C)cc2)C[C@H](C)N1
InChIInChI=1S/C20H33N3O2/c1-14-11-23(12-15(2)21-14)13-17-7-9-18(10-8-17)16(3)22-19(24)25-20(4,5)6/h7-10,14-16,21H,11-13H2,1-6H3,(H,22,24)/t14-,15+,16-/m0/s1
InChIKeyKOLZOLQQTTUKQO-XHSDSOJGSA-N
XLogP3.45
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethyl]carbamate (CID 129386231) is tert-butyl N-[(1S)-1-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethyl]carbamate is C[C@@H]1CN(Cc2ccc([C@H](C)NC(=O)OC(C)(C)C)cc2)C[C@H](C)N1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethyl]carbamate?
The InChIKey is KOLZOLQQTTUKQO-XHSDSOJGSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-14-11-23(12-15(2)21-14)13-17-7-9-18(10-8-17)16(3)22-19(24)25-20(4,5)6/h7-10,14-16,21H,11-13H2,1-6H3,(H,22,24)/t14-,15+,16-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethyl]carbamate has a molecular weight of 347.50 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 129386231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).